Bis(tetra­ethyl­ammonium) bis­[N-(2-mercaptobenzo­yl)-1,3-benzothia­zole-2-carboxamidato]cobaltate(III) chloride

The title coordination compound, (C₈H₂₀N)[Co(C₃₀H₁₆N₄O₄S₄)₂]Cl, was formed on aerobic oxidation of a reaction mixture containing the doubly deprotonated N-(benzo[d]thia­zol-2-ylmeth­yl)-2-mercaptobenzamide ligand and CoCl₂ in a 2:1 ratio. Aerobic conditions were employed to oxidize the complex to the desired cobalt(III) oxidation state, but this also resulted in the oxidation of the coordinated ligand to an N-(2-mercaptobenzo­yl)-1,3-benzothia­zole-2-carboxamide group.

Key indicators

• Single-crystal X-ray study
• T = 193 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.048
• wR factor = 0.128
• Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.72 mm
PLAT322_ALERT_2_C Check Hybridisation of  S2     in Main Residue .          ?
PLAT322_ALERT_2_C Check Hybridisation of  S4     in Main Residue .          ?

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Bis(tetraethylammonium) bis[N-(2-mercaptobenzoyl)-1,3-benzothiazole-2-carboxamidato]cobaltate(III) chloride

Crystal data

(C8H20N)[Co(C30H16N4O4S4)2]Cl	F(000) = 2056
Mr = 979.59	Dx = 1.401 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 4197 reflections
a = 19.807 (3) Å	θ = 2.1–25.9°
b = 17.423 (2) Å	µ = 0.66 mm^−1
c = 13.4721 (18) Å	T = 193 K
β = 92.435 (2)°	Needle, purple
V = 4644.9 (11) Å^3	0.72 × 0.15 × 0.05 mm
Z = 4

Data collection

Bruker PLATFORM diffractometer/SMART 1000 CCD area-detector	9543 independent reflections
Radiation source: fine-focus sealed tube	6275 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.075
Detector resolution: 8.192 pixels mm^-1	θmax = 26.5°, θmin = 1.0°
ω scans	h = −24→24
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	k = −21→21
Tmin = 0.649, Tmax = 0.968	l = −16→16
35571 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.048	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.128	H-atom parameters constrained
S = 1.00	w = 1/[σ^2(Fo^2) + (0.0609P)^2 + 1.9315P] where P = (Fo^2 + 2Fc^2)/3
9543 reflections	(Δ/σ)max = 0.001
559 parameters	Δρmax = 0.50 e Å^−3
0 restraints	Δρmin = −0.28 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Co	0.20402 (2)	0.50006 (2)	0.30998 (3)	0.02878 (12)
S1	0.12003 (4)	0.42437 (5)	0.35459 (6)	0.0397 (2)
S2	0.34298 (5)	0.62295 (5)	0.11961 (6)	0.0417 (2)
S3	0.13814 (4)	0.60305 (5)	0.30337 (6)	0.0382 (2)
S4	0.36545 (4)	0.34471 (5)	0.42600 (6)	0.0392 (2)
O1	0.14560 (12)	0.40873 (13)	0.04277 (16)	0.0450 (6)
O2	0.22905 (13)	0.53190 (14)	0.01753 (16)	0.0460 (6)
O3	0.17407 (14)	0.51770 (14)	0.60136 (17)	0.0531 (7)
O4	0.30034 (12)	0.45020 (14)	0.57226 (16)	0.0471 (6)
N1	0.18485 (13)	0.48959 (13)	0.16694 (17)	0.0296 (6)
N2	0.27999 (12)	0.56712 (14)	0.26676 (18)	0.0303 (6)
N3	0.22570 (13)	0.50484 (14)	0.45290 (18)	0.0315 (6)
N4	0.27338 (13)	0.41336 (13)	0.31725 (17)	0.0289 (6)
C1	0.05512 (17)	0.43366 (17)	0.2638 (2)	0.0337 (7)
C2	−0.01205 (17)	0.42885 (18)	0.2919 (3)	0.0403 (8)
H2	−0.0211	0.4249	0.3604	0.048*
C3	−0.06511 (19)	0.4298 (2)	0.2232 (3)	0.0478 (9)
H3	−0.1101	0.4271	0.2445	0.057*
C4	−0.05343 (19)	0.4346 (2)	0.1233 (3)	0.0517 (10)
H4	−0.0901	0.4358	0.0754	0.062*
C5	0.01232 (18)	0.4376 (2)	0.0939 (3)	0.0461 (9)
H5	0.0206	0.4388	0.0250	0.055*
C6	0.06675 (16)	0.43891 (17)	0.1620 (2)	0.0330 (7)
C7	0.13537 (17)	0.44327 (17)	0.1194 (2)	0.0337 (7)
C8	0.22869 (16)	0.52689 (17)	0.1082 (2)	0.0332 (7)
C9	0.28082 (16)	0.56905 (17)	0.1700 (2)	0.0320 (7)
C10	0.37179 (17)	0.64669 (19)	0.2391 (2)	0.0384 (8)
C11	0.33135 (16)	0.61204 (17)	0.3096 (2)	0.0340 (7)
C12	0.34428 (17)	0.62634 (19)	0.4103 (2)	0.0395 (8)
H12	0.3173	0.6035	0.4589	0.047*
C13	0.39688 (18)	0.6741 (2)	0.4378 (3)	0.0445 (9)
H13	0.4060	0.6845	0.5063	0.053*
C14	0.43715 (18)	0.7077 (2)	0.3675 (3)	0.0464 (9)
H14	0.4734	0.7402	0.3889	0.056*
C15	0.42542 (18)	0.6945 (2)	0.2677 (3)	0.0472 (9)
H15	0.4530	0.7174	0.2197	0.057*
C21	0.16204 (16)	0.65945 (19)	0.4073 (3)	0.0383 (8)
C22	0.15956 (19)	0.7388 (2)	0.3968 (3)	0.0519 (10)
H22	0.1507	0.7605	0.3329	0.062*
C23	0.1698 (2)	0.7865 (2)	0.4777 (4)	0.0631 (12)
H23	0.1681	0.8406	0.4688	0.076*
C24	0.1823 (2)	0.7567 (2)	0.5714 (3)	0.0614 (11)
H24	0.1886	0.7898	0.6270	0.074*
C25	0.18571 (18)	0.6782 (2)	0.5833 (3)	0.0469 (9)
H25	0.1939	0.6575	0.6479	0.056*
C26	0.17727 (16)	0.62851 (19)	0.5022 (2)	0.0377 (8)
C27	0.18981 (17)	0.54631 (19)	0.5239 (2)	0.0369 (8)
C28	0.27412 (16)	0.45644 (18)	0.4883 (2)	0.0332 (7)
C29	0.30041 (16)	0.40839 (17)	0.4070 (2)	0.0325 (7)
C30	0.35795 (15)	0.32066 (17)	0.3015 (2)	0.0325 (7)
C31	0.30645 (15)	0.36384 (17)	0.2532 (2)	0.0299 (7)
C32	0.29327 (17)	0.35373 (18)	0.1516 (2)	0.0352 (7)
H32	0.2581	0.3815	0.1175	0.042*
C33	0.33235 (18)	0.3026 (2)	0.1022 (2)	0.0428 (8)
H33	0.3249	0.2964	0.0326	0.051*
C34	0.38288 (18)	0.2594 (2)	0.1514 (3)	0.0458 (9)
H34	0.4087	0.2241	0.1149	0.055*
C35	0.39562 (17)	0.26708 (19)	0.2510 (3)	0.0419 (8)
H35	0.4292	0.2368	0.2849	0.050*
Cl	0.48949 (5)	0.17847 (6)	0.44572 (6)	0.0535 (3)
N41	0.41209 (14)	−0.02729 (15)	0.29028 (19)	0.0382 (7)
C41	0.35846 (19)	−0.0794 (2)	0.2425 (3)	0.0473 (9)
H41A	0.3801	−0.1127	0.1934	0.057*
H41B	0.3247	−0.0471	0.2057	0.057*
C42	0.3217 (2)	−0.1302 (2)	0.3143 (3)	0.0587 (10)
H42A	0.2893	−0.1629	0.2771	0.070*
H42B	0.2975	−0.0980	0.3608	0.070*
H42C	0.3545	−0.1625	0.3514	0.070*
C43	0.47098 (19)	−0.0764 (2)	0.3281 (3)	0.0524 (10)
H43A	0.4566	−0.1061	0.3862	0.063*
H43B	0.4820	−0.1135	0.2756	0.063*
C44	0.5343 (2)	−0.0323 (2)	0.3581 (3)	0.0600 (11)
H44A	0.5694	−0.0683	0.3819	0.072*
H44B	0.5244	0.0038	0.4113	0.072*
H44C	0.5500	−0.0040	0.3007	0.072*
C45	0.3844 (2)	0.0158 (2)	0.3774 (3)	0.0537 (10)
H45A	0.3733	−0.0218	0.4293	0.064*
H45B	0.4204	0.0498	0.4057	0.064*
C46	0.3229 (2)	0.0635 (3)	0.3534 (3)	0.0725 (13)
H46A	0.3076	0.0874	0.4143	0.087*
H46B	0.2870	0.0308	0.3245	0.087*
H46C	0.3340	0.1036	0.3057	0.087*
C47	0.43426 (19)	0.0310 (2)	0.2155 (2)	0.0449 (9)
H47A	0.4664	0.0669	0.2495	0.054*
H47B	0.3943	0.0612	0.1923	0.054*
C48	0.4673 (2)	−0.0016 (3)	0.1259 (3)	0.0670 (12)
H48A	0.4793	0.0403	0.0814	0.080*
H48B	0.4359	−0.0367	0.0907	0.080*
H48C	0.5083	−0.0297	0.1474	0.080*
N51	0.09284 (14)	0.18072 (14)	0.21812 (19)	0.0378 (6)
C51	0.0547 (2)	0.1183 (2)	0.1600 (3)	0.0523 (10)
H51A	0.0878	0.0799	0.1382	0.063*
H51B	0.0242	0.0920	0.2055	0.063*
C52	0.0133 (2)	0.1448 (3)	0.0703 (3)	0.0666 (12)
H52A	−0.0098	0.1007	0.0390	0.080*
H52B	0.0430	0.1686	0.0227	0.080*
H52C	−0.0202	0.1824	0.0906	0.080*
C53	0.0434 (2)	0.2319 (2)	0.2694 (3)	0.0546 (10)
H53A	0.0098	0.2511	0.2189	0.066*
H53B	0.0684	0.2770	0.2966	0.066*
C54	0.0056 (2)	0.1951 (3)	0.3532 (3)	0.0752 (14)
H54A	−0.0251	0.2328	0.3810	0.090*
H54B	0.0380	0.1776	0.4053	0.090*
H54C	−0.0206	0.1512	0.3272	0.090*
C55	0.1402 (2)	0.1411 (2)	0.2919 (3)	0.0511 (10)
H55A	0.1691	0.1053	0.2557	0.061*
H55B	0.1132	0.1103	0.3376	0.061*
C56	0.1852 (2)	0.1958 (3)	0.3529 (3)	0.0674 (12)
H56A	0.2145	0.1663	0.3993	0.081*
H56B	0.1570	0.2308	0.3903	0.081*
H56C	0.2131	0.2256	0.3085	0.081*
C57	0.1316 (2)	0.2313 (2)	0.1501 (3)	0.0491 (9)
H57A	0.1547	0.2718	0.1902	0.059*
H57B	0.0992	0.2568	0.1028	0.059*
C58	0.1837 (2)	0.1889 (2)	0.0915 (3)	0.0618 (11)
H58A	0.2063	0.2251	0.0483	0.074*
H58B	0.1613	0.1490	0.0508	0.074*
H58C	0.2172	0.1652	0.1375	0.074*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.0337 (2)	0.0281 (2)	0.0244 (2)	0.00090 (18)	0.00001 (16)	0.00104 (17)
S1	0.0426 (5)	0.0440 (5)	0.0321 (4)	−0.0084 (4)	−0.0044 (4)	0.0089 (4)
S2	0.0451 (5)	0.0461 (5)	0.0347 (5)	−0.0061 (4)	0.0091 (4)	0.0028 (4)
S3	0.0433 (5)	0.0356 (4)	0.0356 (4)	0.0082 (4)	0.0004 (4)	0.0010 (4)
S4	0.0416 (5)	0.0437 (5)	0.0316 (4)	0.0069 (4)	−0.0057 (4)	0.0039 (4)
O1	0.0522 (16)	0.0499 (14)	0.0323 (13)	−0.0002 (12)	−0.0030 (11)	−0.0086 (11)
O2	0.0616 (17)	0.0492 (14)	0.0272 (13)	−0.0002 (12)	0.0014 (11)	0.0066 (10)
O3	0.0774 (19)	0.0469 (15)	0.0365 (14)	−0.0022 (13)	0.0198 (13)	−0.0031 (11)
O4	0.0558 (16)	0.0546 (15)	0.0300 (12)	0.0030 (12)	−0.0087 (11)	−0.0017 (11)
N1	0.0335 (15)	0.0283 (14)	0.0266 (13)	0.0030 (11)	−0.0019 (11)	0.0017 (11)
N2	0.0302 (14)	0.0298 (14)	0.0312 (14)	0.0004 (11)	0.0027 (11)	0.0013 (11)
N3	0.0375 (15)	0.0292 (13)	0.0278 (13)	−0.0001 (12)	0.0005 (11)	−0.0011 (11)
N4	0.0341 (15)	0.0254 (13)	0.0269 (13)	0.0023 (11)	−0.0015 (11)	0.0012 (11)
C1	0.041 (2)	0.0246 (16)	0.0356 (17)	0.0009 (14)	−0.0009 (14)	−0.0011 (13)
C2	0.043 (2)	0.0370 (19)	0.0406 (19)	−0.0021 (16)	0.0022 (16)	0.0013 (15)
C3	0.037 (2)	0.049 (2)	0.058 (2)	−0.0047 (17)	0.0031 (18)	0.0001 (18)
C4	0.041 (2)	0.061 (2)	0.052 (2)	−0.0082 (19)	−0.0135 (18)	0.0026 (19)
C5	0.047 (2)	0.054 (2)	0.0367 (19)	−0.0066 (18)	−0.0084 (16)	0.0015 (16)
C6	0.0370 (19)	0.0269 (16)	0.0348 (17)	−0.0022 (14)	−0.0027 (14)	−0.0010 (13)
C7	0.045 (2)	0.0278 (16)	0.0274 (17)	0.0036 (14)	−0.0072 (14)	0.0051 (13)
C8	0.0398 (19)	0.0296 (16)	0.0300 (17)	0.0078 (14)	−0.0009 (14)	0.0012 (13)
C9	0.0347 (18)	0.0293 (16)	0.0325 (17)	0.0028 (14)	0.0049 (14)	0.0040 (13)
C10	0.0379 (19)	0.0375 (18)	0.0404 (19)	0.0006 (15)	0.0094 (15)	−0.0027 (15)
C11	0.0343 (18)	0.0311 (17)	0.0367 (18)	0.0002 (14)	0.0023 (14)	−0.0008 (14)
C12	0.043 (2)	0.0395 (19)	0.0368 (18)	−0.0052 (16)	0.0067 (15)	0.0012 (15)
C13	0.047 (2)	0.045 (2)	0.042 (2)	−0.0041 (17)	0.0027 (16)	−0.0063 (16)
C14	0.038 (2)	0.048 (2)	0.052 (2)	−0.0118 (17)	0.0016 (17)	−0.0092 (18)
C15	0.041 (2)	0.046 (2)	0.055 (2)	−0.0105 (17)	0.0114 (17)	−0.0031 (18)
C21	0.0310 (18)	0.0359 (18)	0.048 (2)	−0.0007 (14)	0.0044 (15)	−0.0035 (15)
C22	0.055 (2)	0.035 (2)	0.065 (3)	0.0019 (17)	0.0000 (19)	−0.0031 (18)
C23	0.062 (3)	0.033 (2)	0.094 (3)	0.0058 (19)	−0.004 (2)	−0.011 (2)
C24	0.062 (3)	0.047 (2)	0.075 (3)	0.004 (2)	0.001 (2)	−0.028 (2)
C25	0.042 (2)	0.049 (2)	0.050 (2)	0.0007 (17)	0.0049 (17)	−0.0164 (17)
C26	0.0356 (19)	0.0375 (19)	0.0405 (19)	−0.0025 (15)	0.0069 (15)	−0.0102 (15)
C27	0.040 (2)	0.043 (2)	0.0280 (17)	−0.0054 (15)	0.0045 (14)	−0.0045 (15)
C28	0.0396 (19)	0.0327 (17)	0.0269 (16)	−0.0068 (15)	−0.0038 (14)	0.0003 (13)
C29	0.0358 (18)	0.0326 (17)	0.0287 (16)	−0.0007 (14)	−0.0016 (13)	0.0028 (13)
C30	0.0299 (17)	0.0343 (17)	0.0332 (17)	−0.0017 (14)	−0.0014 (13)	0.0026 (14)
C31	0.0307 (17)	0.0270 (16)	0.0320 (16)	−0.0018 (13)	0.0017 (13)	0.0008 (13)
C32	0.0405 (19)	0.0344 (18)	0.0304 (16)	0.0064 (15)	−0.0015 (14)	−0.0018 (14)
C33	0.046 (2)	0.048 (2)	0.0340 (18)	0.0047 (17)	−0.0005 (15)	−0.0071 (16)
C34	0.045 (2)	0.048 (2)	0.045 (2)	0.0117 (17)	0.0017 (16)	−0.0119 (17)
C35	0.037 (2)	0.043 (2)	0.046 (2)	0.0098 (16)	−0.0009 (16)	0.0003 (16)
Cl	0.0627 (6)	0.0625 (6)	0.0352 (5)	−0.0045 (5)	0.0003 (4)	−0.0038 (4)
N41	0.0437 (17)	0.0402 (15)	0.0299 (14)	−0.0001 (13)	−0.0063 (12)	0.0003 (12)
C41	0.051 (2)	0.048 (2)	0.042 (2)	−0.0044 (18)	−0.0077 (17)	−0.0029 (17)
C42	0.057 (3)	0.054 (2)	0.065 (3)	−0.008 (2)	−0.002 (2)	0.008 (2)
C43	0.057 (2)	0.045 (2)	0.054 (2)	0.0080 (18)	−0.0148 (19)	0.0050 (18)
C44	0.053 (3)	0.062 (3)	0.062 (3)	0.006 (2)	−0.019 (2)	0.005 (2)
C45	0.073 (3)	0.054 (2)	0.035 (2)	−0.004 (2)	0.0052 (18)	−0.0054 (17)
C46	0.079 (3)	0.063 (3)	0.078 (3)	0.008 (2)	0.025 (3)	−0.007 (2)
C47	0.046 (2)	0.049 (2)	0.0382 (19)	−0.0014 (17)	−0.0041 (16)	0.0080 (16)
C48	0.065 (3)	0.092 (3)	0.045 (2)	−0.007 (3)	0.009 (2)	0.004 (2)
N51	0.0441 (17)	0.0297 (14)	0.0395 (15)	0.0014 (12)	0.0024 (13)	−0.0015 (12)
C51	0.049 (2)	0.048 (2)	0.060 (2)	−0.0082 (18)	0.0081 (19)	−0.0174 (19)
C52	0.048 (2)	0.100 (3)	0.053 (2)	−0.015 (2)	0.0029 (19)	−0.019 (2)
C53	0.054 (2)	0.054 (2)	0.056 (2)	0.0103 (19)	−0.0005 (19)	−0.0177 (19)
C54	0.057 (3)	0.110 (4)	0.060 (3)	−0.012 (3)	0.015 (2)	−0.030 (3)
C55	0.055 (2)	0.047 (2)	0.052 (2)	0.0034 (18)	0.0079 (19)	0.0147 (18)
C56	0.067 (3)	0.085 (3)	0.048 (2)	−0.001 (3)	−0.014 (2)	0.008 (2)
C57	0.062 (3)	0.042 (2)	0.043 (2)	−0.0097 (18)	−0.0050 (18)	0.0078 (16)
C58	0.061 (3)	0.078 (3)	0.048 (2)	−0.016 (2)	0.016 (2)	−0.008 (2)

Geometric parameters (Å, º)

Co—S1	2.2255 (10)	C32—H32	0.9500
Co—S3	2.2182 (9)	C33—C34	1.397 (5)
Co—N1	1.957 (2)	C33—H33	0.9500
Co—N2	2.011 (2)	C34—C35	1.361 (5)
Co—N3	1.957 (2)	C34—H34	0.9500
Co—N4	2.042 (2)	C35—H35	0.9500
S1—C1	1.744 (3)	N41—C47	1.509 (4)
S2—C9	1.712 (3)	N41—C45	1.516 (4)
S2—C10	1.735 (3)	N41—C43	1.517 (4)
S3—C21	1.759 (3)	N41—C41	1.520 (4)
S4—C29	1.711 (3)	C41—C42	1.521 (5)
S4—C30	1.729 (3)	C41—H41A	0.9900
O1—C7	1.220 (4)	C41—H41B	0.9900
O2—C8	1.225 (4)	C42—H42A	0.9800
O3—C27	1.210 (4)	C42—H42B	0.9800
O4—C28	1.229 (3)	C42—H42C	0.9800
N1—C7	1.403 (4)	C43—C44	1.510 (5)
N1—C8	1.364 (4)	C43—H43A	0.9900
N2—C9	1.304 (4)	C43—H43B	0.9900
N2—C11	1.390 (4)	C44—H44A	0.9800
N3—C27	1.414 (4)	C44—H44B	0.9800
N3—C28	1.349 (4)	C44—H44C	0.9800
N4—C29	1.304 (4)	C45—C46	1.498 (6)
N4—C31	1.402 (4)	C45—H45A	0.9900
C1—C2	1.401 (5)	C45—H45B	0.9900
C1—C6	1.403 (4)	C46—H46A	0.9800
C2—C3	1.371 (5)	C46—H46B	0.9800
C2—H2	0.9500	C46—H46C	0.9800
C3—C4	1.378 (5)	C47—C48	1.510 (5)
C3—H3	0.9500	C47—H47A	0.9900
C4—C5	1.378 (5)	C47—H47B	0.9900
C4—H4	0.9500	C48—H48A	0.9800
C5—C6	1.386 (4)	C48—H48B	0.9800
C5—H5	0.9500	C48—H48C	0.9800
C6—C7	1.500 (5)	N51—C55	1.504 (4)
C8—C9	1.492 (4)	N51—C57	1.505 (4)
C10—C15	1.392 (5)	N51—C53	1.513 (4)
C10—C11	1.404 (4)	N51—C51	1.523 (4)
C11—C12	1.392 (4)	C51—C52	1.504 (5)
C12—C13	1.372 (5)	C51—H51A	0.9900
C12—H12	0.9500	C51—H51B	0.9900
C13—C14	1.393 (5)	C52—H52A	0.9800
C13—H13	0.9500	C52—H52B	0.9800
C14—C15	1.374 (5)	C52—H52C	0.9800
C14—H14	0.9500	C53—C54	1.523 (6)
C15—H15	0.9500	C53—H53A	0.9900
C21—C22	1.390 (5)	C53—H53B	0.9900
C21—C26	1.409 (5)	C54—H54A	0.9800
C22—C23	1.379 (5)	C54—H54B	0.9800
C22—H22	0.9500	C54—H54C	0.9800
C23—C24	1.378 (6)	C55—C56	1.522 (5)
C23—H23	0.9500	C55—H55A	0.9900
C24—C25	1.377 (5)	C55—H55B	0.9900
C24—H24	0.9500	C56—H56A	0.9800
C25—C26	1.399 (4)	C56—H56B	0.9800
C25—H25	0.9500	C56—H56C	0.9800
C26—C27	1.480 (5)	C57—C58	1.518 (5)
C28—C29	1.490 (4)	C57—H57A	0.9900
C30—C35	1.391 (4)	C57—H57B	0.9900
C30—C31	1.405 (4)	C58—H58A	0.9800
C31—C32	1.394 (4)	C58—H58B	0.9800
C32—C33	1.370 (4)	C58—H58C	0.9800
S1—Co—S3	92.58 (4)	C35—C34—C33	120.9 (3)
S1—Co—N1	95.43 (8)	C35—C34—H34	119.6
S1—Co—N2	178.69 (8)	C33—C34—H34	119.6
S1—Co—N3	83.96 (8)	C34—C35—C30	117.9 (3)
S1—Co—N4	93.31 (7)	C34—C35—H35	121.1
S3—Co—N1	86.94 (7)	C30—C35—H35	121.1
S3—Co—N2	87.96 (7)	C47—N41—C45	107.9 (3)
S3—Co—N3	96.27 (8)	C47—N41—C43	111.3 (3)
S3—Co—N4	173.74 (7)	C45—N41—C43	108.5 (3)
N1—Co—N2	83.41 (10)	C47—N41—C41	109.7 (2)
N1—Co—N3	176.75 (10)	C45—N41—C41	110.8 (3)
N1—Co—N4	94.60 (10)	C43—N41—C41	108.6 (3)
N2—Co—N3	97.16 (10)	N41—C41—C42	115.0 (3)
N2—Co—N4	86.19 (10)	N41—C41—H41A	108.5
N3—Co—N4	82.25 (10)	C42—C41—H41A	108.5
Co—S1—C1	107.03 (11)	N41—C41—H41B	108.5
C9—S2—C10	88.64 (15)	C42—C41—H41B	108.5
Co—S3—C21	106.38 (11)	H41A—C41—H41B	107.5
C29—S4—C30	88.79 (15)	C41—C42—H42A	109.5
Co—N1—C7	127.3 (2)	C41—C42—H42B	109.5
Co—N1—C8	115.2 (2)	H42A—C42—H42B	109.5
C7—N1—C8	117.3 (2)	C41—C42—H42C	109.5
Co—N2—C9	110.2 (2)	H42A—C42—H42C	109.5
Co—N2—C11	138.6 (2)	H42B—C42—H42C	109.5
C9—N2—C11	111.1 (3)	C44—C43—N41	114.9 (3)
Co—N3—C27	126.3 (2)	C44—C43—H43A	108.5
Co—N3—C28	116.4 (2)	N41—C43—H43A	108.5
C27—N3—C28	116.8 (3)	C44—C43—H43B	108.5
Co—N4—C29	110.0 (2)	N41—C43—H43B	108.5
Co—N4—C31	139.18 (19)	H43A—C43—H43B	107.5
C29—N4—C31	110.2 (3)	C43—C44—H44A	109.5
S1—C1—C6	123.0 (3)	C43—C44—H44B	109.5
O1—C7—N1	122.2 (3)	H44A—C44—H44B	109.5
O2—C8—N1	130.0 (3)	C43—C44—H44C	109.5
S3—C21—C22	117.9 (3)	H44A—C44—H44C	109.5
O3—C27—N3	121.9 (3)	H44B—C44—H44C	109.5
O4—C28—N3	130.3 (3)	C46—C45—N41	115.2 (3)
C2—C1—C6	117.7 (3)	C46—C45—H45A	108.5
C2—C1—S1	119.0 (2)	N41—C45—H45A	108.5
C3—C2—C1	121.8 (3)	C46—C45—H45B	108.5
C3—C2—H2	119.1	N41—C45—H45B	108.5
C1—C2—H2	119.1	H45A—C45—H45B	107.5
C2—C3—C4	120.3 (3)	C45—C46—H46A	109.5
C2—C3—H3	119.8	C45—C46—H46B	109.5
C4—C3—H3	119.8	H46A—C46—H46B	109.5
C5—C4—C3	118.8 (3)	C45—C46—H46C	109.5
C5—C4—H4	120.6	H46A—C46—H46C	109.5
C3—C4—H4	120.6	H46B—C46—H46C	109.5
C4—C5—C6	122.0 (3)	N41—C47—C48	115.4 (3)
C4—C5—H5	119.0	N41—C47—H47A	108.4
C6—C5—H5	119.0	C48—C47—H47A	108.4
C5—C6—C1	119.4 (3)	N41—C47—H47B	108.4
C5—C6—C7	116.1 (3)	C48—C47—H47B	108.4
C1—C6—C7	124.5 (3)	H47A—C47—H47B	107.5
O1—C7—C6	119.0 (3)	C47—C48—H48A	109.5
N1—C7—C6	118.8 (3)	C47—C48—H48B	109.5
O2—C8—C9	119.2 (3)	H48A—C48—H48B	109.5
N1—C8—C9	110.7 (3)	C47—C48—H48C	109.5
N2—C9—C8	120.5 (3)	H48A—C48—H48C	109.5
N2—C9—S2	116.8 (2)	H48B—C48—H48C	109.5
C8—C9—S2	122.7 (2)	C55—N51—C57	110.6 (3)
C15—C10—C11	121.4 (3)	C55—N51—C53	111.5 (3)
C15—C10—S2	128.0 (3)	C57—N51—C53	106.8 (3)
C11—C10—S2	110.5 (2)	C55—N51—C51	107.1 (3)
N2—C11—C12	127.4 (3)	C57—N51—C51	111.1 (3)
N2—C11—C10	112.9 (3)	C53—N51—C51	109.8 (3)
C12—C11—C10	119.7 (3)	C52—C51—N51	115.8 (3)
C13—C12—C11	118.6 (3)	C52—C51—H51A	108.3
C13—C12—H12	120.7	N51—C51—H51A	108.3
C11—C12—H12	120.7	C52—C51—H51B	108.3
C12—C13—C14	121.4 (3)	N51—C51—H51B	108.3
C12—C13—H13	119.3	H51A—C51—H51B	107.4
C14—C13—H13	119.3	C51—C52—H52A	109.5
C15—C14—C13	121.2 (3)	C51—C52—H52B	109.5
C15—C14—H14	119.4	H52A—C52—H52B	109.5
C13—C14—H14	119.4	C51—C52—H52C	109.5
C14—C15—C10	117.7 (3)	H52A—C52—H52C	109.5
C14—C15—H15	121.1	H52B—C52—H52C	109.5
C10—C15—H15	121.1	N51—C53—C54	116.0 (3)
C22—C21—C26	118.6 (3)	N51—C53—H53A	108.3
C26—C21—S3	123.3 (2)	C54—C53—H53A	108.3
C23—C22—C21	121.0 (4)	N51—C53—H53B	108.3
C23—C22—H22	119.5	C54—C53—H53B	108.3
C21—C22—H22	119.5	H53A—C53—H53B	107.4
C24—C23—C22	120.7 (4)	C53—C54—H54A	109.5
C24—C23—H23	119.6	C53—C54—H54B	109.5
C22—C23—H23	119.6	H54A—C54—H54B	109.5
C25—C24—C23	119.2 (4)	C53—C54—H54C	109.5
C25—C24—H24	120.4	H54A—C54—H54C	109.5
C23—C24—H24	120.4	H54B—C54—H54C	109.5
C24—C25—C26	121.3 (4)	N51—C55—C56	113.8 (3)
C24—C25—H25	119.4	N51—C55—H55A	108.8
C26—C25—H25	119.4	C56—C55—H55A	108.8
C25—C26—C21	119.1 (3)	N51—C55—H55B	108.8
C25—C26—C27	115.6 (3)	C56—C55—H55B	108.8
C21—C26—C27	125.2 (3)	H55A—C55—H55B	107.7
O3—C27—C26	121.4 (3)	C55—C56—H56A	109.5
N3—C27—C26	116.5 (3)	C55—C56—H56B	109.5
O4—C28—C29	118.7 (3)	H56A—C56—H56B	109.5
N3—C28—C29	110.9 (3)	C55—C56—H56C	109.5
N4—C29—C28	120.1 (3)	H56A—C56—H56C	109.5
N4—C29—S4	117.3 (2)	H56B—C56—H56C	109.5
C28—C29—S4	122.6 (2)	N51—C57—C58	114.0 (3)
C35—C30—C31	121.8 (3)	N51—C57—H57A	108.7
C35—C30—S4	127.7 (3)	C58—C57—H57A	108.7
C31—C30—S4	110.5 (2)	N51—C57—H57B	108.7
C32—C31—N4	127.5 (3)	C58—C57—H57B	108.7
C32—C31—C30	119.3 (3)	H57A—C57—H57B	107.6
N4—C31—C30	113.1 (3)	C57—C58—H58A	109.5
C33—C32—C31	118.2 (3)	C57—C58—H58B	109.5
C33—C32—H32	120.9	H58A—C58—H58B	109.5
C31—C32—H32	120.9	C57—C58—H58C	109.5
C32—C33—C34	121.9 (3)	H58A—C58—H58C	109.5
C32—C33—H33	119.1	H58B—C58—H58C	109.5
C34—C33—H33	119.1
N3—Co—S1—C1	152.24 (14)	S2—C10—C11—C12	−177.4 (3)
N1—Co—S1—C1	−30.97 (13)	N2—C11—C12—C13	−178.5 (3)
N4—Co—S1—C1	−125.91 (13)	C10—C11—C12—C13	−0.3 (5)
S3—Co—S1—C1	56.21 (11)	C11—C12—C13—C14	−0.4 (5)
N3—Co—S3—C21	22.93 (14)	C12—C13—C14—C15	0.4 (6)
N1—Co—S3—C21	−157.56 (14)	C13—C14—C15—C10	0.1 (5)
N2—Co—S3—C21	−74.05 (14)	C11—C10—C15—C14	−0.8 (5)
S1—Co—S3—C21	107.14 (12)	S2—C10—C15—C14	177.2 (3)
N2—Co—N1—C8	1.8 (2)	Co—S3—C21—C22	145.0 (3)
N4—Co—N1—C8	−83.8 (2)	Co—S3—C21—C26	−41.2 (3)
S3—Co—N1—C8	90.1 (2)	C26—C21—C22—C23	−1.9 (6)
S1—Co—N1—C8	−177.6 (2)	S3—C21—C22—C23	172.2 (3)
N2—Co—N1—C7	175.9 (3)	C21—C22—C23—C24	−0.4 (6)
N4—Co—N1—C7	90.2 (2)	C22—C23—C24—C25	1.0 (6)
S3—Co—N1—C7	−95.9 (2)	C23—C24—C25—C26	0.6 (6)
S1—Co—N1—C7	−3.5 (2)	C24—C25—C26—C21	−2.9 (5)
N3—Co—N2—C9	174.9 (2)	C24—C25—C26—C27	173.3 (3)
N1—Co—N2—C9	−1.8 (2)	C22—C21—C26—C25	3.4 (5)
N4—Co—N2—C9	93.2 (2)	S3—C21—C26—C25	−170.3 (3)
S3—Co—N2—C9	−89.0 (2)	C22—C21—C26—C27	−172.3 (3)
N3—Co—N2—C11	−5.5 (3)	S3—C21—C26—C27	13.9 (5)
N1—Co—N2—C11	177.8 (3)	C28—N3—C27—O3	−38.2 (4)
N4—Co—N2—C11	−87.2 (3)	Co—N3—C27—O3	132.8 (3)
S3—Co—N2—C11	90.6 (3)	C28—N3—C27—C26	137.0 (3)
N2—Co—N3—C28	−82.3 (2)	Co—N3—C27—C26	−52.0 (4)
N4—Co—N3—C28	2.9 (2)	C25—C26—C27—O3	36.6 (5)
S3—Co—N3—C28	−171.0 (2)	C21—C26—C27—O3	−147.4 (3)
S1—Co—N3—C28	97.0 (2)	C25—C26—C27—N3	−138.6 (3)
N2—Co—N3—C27	106.6 (3)	C21—C26—C27—N3	37.4 (5)
N4—Co—N3—C27	−168.2 (3)	C27—N3—C28—O4	−12.8 (5)
S3—Co—N3—C27	17.9 (3)	Co—N3—C28—O4	175.2 (3)
S1—Co—N3—C27	−74.0 (2)	C27—N3—C28—C29	171.5 (3)
N3—Co—N4—C29	−4.9 (2)	Co—N3—C28—C29	−0.4 (3)
N1—Co—N4—C29	175.9 (2)	C31—N4—C29—C28	179.4 (3)
N2—Co—N4—C29	92.9 (2)	Co—N4—C29—C28	6.3 (3)
S1—Co—N4—C29	−88.3 (2)	C31—N4—C29—S4	−1.2 (3)
N3—Co—N4—C31	−174.9 (3)	Co—N4—C29—S4	−174.26 (15)
N1—Co—N4—C31	5.9 (3)	O4—C28—C29—N4	179.6 (3)
N2—Co—N4—C31	−77.1 (3)	N3—C28—C29—N4	−4.2 (4)
S1—Co—N4—C31	101.7 (3)	O4—C28—C29—S4	0.2 (4)
Co—S1—C1—C2	−146.3 (2)	N3—C28—C29—S4	176.4 (2)
Co—S1—C1—C6	39.6 (3)	C30—S4—C29—N4	0.3 (3)
C6—C1—C2—C3	−0.5 (5)	C30—S4—C29—C28	179.7 (3)
S1—C1—C2—C3	−174.9 (3)	C29—S4—C30—C35	−179.4 (3)
C1—C2—C3—C4	0.8 (5)	C29—S4—C30—C31	0.7 (2)
C2—C3—C4—C5	0.7 (6)	C29—N4—C31—C32	−178.7 (3)
C3—C4—C5—C6	−2.5 (6)	Co—N4—C31—C32	−8.7 (5)
C4—C5—C6—C1	2.8 (5)	C29—N4—C31—C30	1.7 (4)
C4—C5—C6—C7	−179.2 (3)	Co—N4—C31—C30	171.7 (2)
C2—C1—C6—C5	−1.3 (5)	C35—C30—C31—C32	−1.0 (5)
S1—C1—C6—C5	172.9 (3)	S4—C30—C31—C32	178.9 (2)
C2—C1—C6—C7	−179.0 (3)	C35—C30—C31—N4	178.6 (3)
S1—C1—C6—C7	−4.9 (4)	S4—C30—C31—N4	−1.5 (3)
C8—N1—C7—O1	32.7 (4)	N4—C31—C32—C33	179.3 (3)
Co—N1—C7—O1	−141.2 (2)	C30—C31—C32—C33	−1.2 (5)
C8—N1—C7—C6	−144.6 (3)	C31—C32—C33—C34	2.1 (5)
Co—N1—C7—C6	41.5 (4)	C32—C33—C34—C35	−0.6 (6)
C5—C6—C7—O1	−36.7 (4)	C33—C34—C35—C30	−1.6 (5)
C1—C6—C7—O1	141.1 (3)	C31—C30—C35—C34	2.4 (5)
C5—C6—C7—N1	140.6 (3)	S4—C30—C35—C34	−177.5 (3)
C1—C6—C7—N1	−41.5 (4)	C47—N41—C41—C42	−168.3 (3)
C7—N1—C8—O2	6.7 (5)	C45—N41—C41—C42	−49.2 (4)
Co—N1—C8—O2	−178.6 (3)	C43—N41—C41—C42	69.9 (4)
C7—N1—C8—C9	−176.0 (2)	C47—N41—C43—C44	46.8 (4)
Co—N1—C8—C9	−1.4 (3)	C45—N41—C43—C44	−71.7 (4)
C11—N2—C9—C8	−178.0 (3)	C41—N41—C43—C44	167.7 (3)
Co—N2—C9—C8	1.7 (3)	C47—N41—C45—C46	63.0 (4)
C11—N2—C9—S2	0.9 (3)	C43—N41—C45—C46	−176.4 (3)
Co—N2—C9—S2	−179.40 (15)	C41—N41—C45—C46	−57.2 (4)
O2—C8—C9—N2	177.3 (3)	C45—N41—C47—C48	176.4 (3)
N1—C8—C9—N2	−0.3 (4)	C43—N41—C47—C48	57.5 (4)
O2—C8—C9—S2	−1.6 (4)	C41—N41—C47—C48	−62.7 (4)
N1—C8—C9—S2	−179.1 (2)	C55—N51—C51—C52	−169.8 (3)
C10—S2—C9—N2	−0.3 (3)	C57—N51—C51—C52	−48.9 (4)
C10—S2—C9—C8	178.6 (3)	C53—N51—C51—C52	69.1 (4)
C9—S2—C10—C15	−178.6 (3)	C55—N51—C53—C54	−50.6 (4)
C9—S2—C10—C11	−0.4 (2)	C57—N51—C53—C54	−171.5 (3)
C9—N2—C11—C12	177.1 (3)	C51—N51—C53—C54	67.9 (4)
Co—N2—C11—C12	−2.5 (5)	C57—N51—C55—C56	55.8 (4)
C9—N2—C11—C10	−1.2 (4)	C53—N51—C55—C56	−62.9 (4)
Co—N2—C11—C10	179.2 (2)	C51—N51—C55—C56	177.0 (3)
C15—C10—C11—N2	179.3 (3)	C55—N51—C57—C58	58.9 (4)
S2—C10—C11—N2	1.0 (3)	C53—N51—C57—C58	−179.6 (3)
C15—C10—C11—C12	0.9 (5)	C51—N51—C57—C58	−59.9 (4)